methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate

C12H12F3NO2 — CID 15487669

IUPACmethyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C12H12F3NO2/c1-18-11(17)9-10(12(13,14)15)16(9)7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-,10-,16?/m0/s1
InChIKeyAAANRORVDXXJGX-VLVWQGGMSA-N
MW259.23 g/mol
LogP1.97
Rot. Bonds3

About methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate

methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate (PubChem CID 15487669) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
PubChem CID15487669
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Namemethyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C12H12F3NO2/c1-18-11(17)9-10(12(13,14)15)16(9)7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-,10-,16?/m0/s1
InChIKeyAAANRORVDXXJGX-VLVWQGGMSA-N
XLogP1.97
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 11043017
methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 101411862
methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 121205295
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate
CID 102443687
(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
CID 71445283

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate (CID 15487669) is methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate is COC(=O)[C@@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate?
The InChIKey is AAANRORVDXXJGX-VLVWQGGMSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-18-11(17)9-10(12(13,14)15)16(9)7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-,10-,16?/m0/s1.
What are the key properties of methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate?
methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate has a molecular weight of 259.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate is sourced from PubChem (CID 15487669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).